Sigma-Aldrich Structures API

openapi: 3.2.0
info:
  title: Sigma-Aldrich Product Search Structures API
  description: The Sigma-Aldrich Product Search API provides programmatic access to the Sigma-Aldrich product catalog — one of the largest collections of research chemicals, biochemicals, reagents, and laboratory supplies in the world.
  version: '1.0'
  contact:
    name: Sigma-Aldrich Customer Support
    url: https://www.sigmaaldrich.com/US/en/support/contact-us
  termsOfService: https://www.sigmaaldrich.com/US/en/terms-and-conditions
  license:
    name: Proprietary
    url: https://www.sigmaaldrich.com/US/en/terms-and-conditions
servers:
- url: https://api.sigmaaldrich.com/v1
  description: Sigma-Aldrich Production API
security:
- ApiKeyAuth: []
tags:
- name: Structures
  description: Chemical structure search using SMILES, InChI, or molecular formula notation for cheminformatics workflows.
paths:
  /structures/search:
    post:
      operationId: searchByStructure
      summary: Search by Chemical Structure
      description: Search for products by chemical structure using SMILES or InChI notation. Supports exact match, substructure search, and similarity search modes. Returns products containing or matching the specified chemical structure.
      tags:
      - Structures
      requestBody:
        required: true
        content:
          application/json:
            schema:
              $ref: '#/components/schemas/StructureSearchRequest'
      responses:
        '200':
          description: Structure search results returned successfully
          content:
            application/json:
              schema:
                $ref: '#/components/schemas/ProductSearchResults'
        '400':
          description: Invalid structure notation
        '401':
          description: Invalid or missing API key
components:
  schemas:
    PackagingOption:
      type: object
      properties:
        packSize:
          type: string
          description: Package size (e.g., 100g, 500mL, 1kg)
        packagingType:
          type: string
          description: Container type (e.g., bottle, ampule, vial)
    ProductSearchResults:
      type: object
      properties:
        results:
          type: array
          items:
            $ref: '#/components/schemas/Product'
        total:
          type: integer
          description: Total number of matching products
        page:
          type: integer
        pageSize:
          type: integer
    StructureSearchRequest:
      type: object
      required:
      - structure
      - searchType
      properties:
        structure:
          type: string
          description: Chemical structure in SMILES or InChI notation
        searchType:
          type: string
          enum:
          - exact
          - substructure
          - similarity
          description: Type of structure search to perform
        similarityThreshold:
          type: number
          minimum: 0
          maximum: 1
          default: 0.7
          description: Minimum similarity score for similarity searches (0-1)
        notation:
          type: string
          enum:
          - smiles
          - inchi
          default: smiles
          description: Chemical structure notation format
    Product:
      type: object
      properties:
        catalogNumber:
          type: string
          description: Sigma-Aldrich catalog number
        name:
          type: string
          description: Product name
        description:
          type: string
          description: Product description
        brand:
          type: string
          description: Sigma-Aldrich brand (Sigma, Aldrich, Fluka, Supelco)
        casNumber:
          type: string
          description: CAS Registry Number
        formula:
          type: string
          description: Molecular formula (e.g., C2H6O for ethanol)
        molecularWeight:
          type: number
          description: Molecular weight in g/mol
        smiles:
          type: string
          description: SMILES notation for the chemical structure
        inchi:
          type: string
          description: IUPAC International Chemical Identifier (InChI)
        purity:
          type: string
          description: Purity specification (e.g., ≥99.5%)
        grade:
          type: string
          description: Product grade (e.g., ACS reagent, BioReagent, HPLC Plus)
        synonyms:
          type: array
          items:
            type: string
          description: Alternative names for the product
        physicalState:
          type: string
          enum:
          - solid
          - liquid
          - gas
          description: Physical state at room temperature
        packagingOptions:
          type: array
          items:
            $ref: '#/components/schemas/PackagingOption'
  securitySchemes:
    ApiKeyAuth:
      type: apiKey
      in: header
      name: x-api-key
      description: Sigma-Aldrich API key for authentication
externalDocs:
  description: Sigma-Aldrich Developer Portal
  url: https://www.sigmaaldrich.com/US/en/technical-documents/technical-article/chemistry/labware/sigma-aldrich-developer-portal